3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid

C27H28N8O4S — CID 118519724

IUPAC3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(n2nc(C(=O)Nc3nc4cc(-c5cccs5)ccc4o3)c3c(N)ncnc32)CCCN1C(=O)O
InChIInChI=1S/C27H28N8O4S/c1-27(2,3)21-16(6-4-10-34(21)26(37)38)35-23-19(22(28)29-13-30-23)20(33-35)24(36)32-25-31-15-12-14(8-9-17(15)39-25)18-7-5-11-40-18/h5,7-9,11-13,16,21H,4,6,10H2,1-3H3,(H,37,38)(H2,28,29,30)(H,31,32,36)
InChIKeyDMUDILSTHJTDCE-UHFFFAOYSA-N
MW560.64 g/mol
LogP5.26
Rot. Bonds4

About 3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid

3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 118519724) has the molecular formula C27H28N8O4S and a molecular weight of 560.64 g/mol. Its IUPAC name is 3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID118519724
Molecular FormulaC27H28N8O4S
Molecular Weight560.64 g/mol
Exact Mass560.20
IUPAC Name3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(n2nc(C(=O)Nc3nc4cc(-c5cccs5)ccc4o3)c3c(N)ncnc32)CCCN1C(=O)O
InChIInChI=1S/C27H28N8O4S/c1-27(2,3)21-16(6-4-10-34(21)26(37)38)35-23-19(22(28)29-13-30-23)20(33-35)24(36)32-25-31-15-12-14(8-9-17(15)39-25)18-7-5-11-40-18/h5,7-9,11-13,16,21H,4,6,10H2,1-3H3,(H,37,38)(H2,28,29,30)(H,31,32,36)
InChIKeyDMUDILSTHJTDCE-UHFFFAOYSA-N
XLogP5.26
TPSA165.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid (CID 118519724) is 3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1C(n2nc(C(=O)Nc3nc4cc(-c5cccs5)ccc4o3)c3c(N)ncnc32)CCCN1C(=O)O.
What is the InChIKey of 3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is DMUDILSTHJTDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O4S/c1-27(2,3)21-16(6-4-10-34(21)26(37)38)35-23-19(22(28)29-13-30-23)20(33-35)24(36)32-25-31-15-12-14(8-9-17(15)39-25)18-7-5-11-40-18/h5,7-9,11-13,16,21H,4,6,10H2,1-3H3,(H,37,38)(H2,28,29,30)(H,31,32,36).
What are the key properties of 3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 560.64 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[(5-thiophen-2-yl-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 118519724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).